LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 -40.4452 0) to (28.5966 40.4452 4.97803) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.06595 5.51478 4.97803 Created 532 atoms create_atoms CPU = 0.000283003 secs 532 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.06595 5.51478 4.97803 Created 532 atoms create_atoms CPU = 0.000188828 secs 532 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 7 19 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1048 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 7 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.448 | 5.448 | 5.448 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4615.7235 0 -4615.7235 5890.9017 31 0 -4648.083 0 -4648.083 -6609.6369 Loop time of 0.395181 on 1 procs for 31 steps with 1048 atoms 101.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4615.72352067 -4648.07839625 -4648.08300969 Force two-norm initial, final = 25.2503 0.205032 Force max component initial, final = 5.13768 0.016504 Final line search alpha, max atom move = 1 0.016504 Iterations, force evaluations = 31 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38292 | 0.38292 | 0.38292 | 0.0 | 96.90 Neigh | 0.0074861 | 0.0074861 | 0.0074861 | 0.0 | 1.89 Comm | 0.0030515 | 0.0030515 | 0.0030515 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00172 | | | 0.44 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8662 ave 8662 max 8662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 258664 ave 258664 max 258664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258664 Ave neighs/atom = 246.817 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.449 | 5.449 | 5.449 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -4648.083 0 -4648.083 -6609.6369 11515.153 34 0 -4648.1199 0 -4648.1199 -3938.5713 11497.59 Loop time of 0.0461149 on 1 procs for 3 steps with 1048 atoms 108.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4648.08300969 -4648.11953458 -4648.11990313 Force two-norm initial, final = 40.5072 0.230957 Force max component initial, final = 40.3535 0.0251233 Final line search alpha, max atom move = 0.00022157 5.56658e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044832 | 0.044832 | 0.044832 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009623 | | | 2.09 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8692 ave 8692 max 8692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 259280 ave 259280 max 259280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 259280 Ave neighs/atom = 247.405 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 7 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.587 | 5.587 | 5.587 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4648.1199 0 -4648.1199 -3938.5713 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1048 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8692 ave 8692 max 8692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 259416 ave 259416 max 259416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 259416 Ave neighs/atom = 247.534 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.587 | 5.587 | 5.587 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -4648.1199 -4648.1199 28.605962 80.890483 4.9688149 -3938.5713 -3938.5713 -3.502051 -11809.859 -2.3528839 2.324645 553.4293 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1048 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8692 ave 8692 max 8692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129708 ave 129708 max 129708 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 259416 ave 259416 max 259416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 259416 Ave neighs/atom = 247.534 Neighbor list builds = 0 Dangerous builds = 0 1048 -4624.48786977173 eV 2.32464496618215 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00